When I use the DFTB theory of the cp2k package, I find that there is no potassium ion in the Slater-Koster parameters set (matsci), but I use the xtb method to test the potential function of mica, which is also poor, what should I do? Can I combine elements from different parameter sets? Or combine the parameter set with the potassium ions in the UFF?Maybe some scripting could help me?
Check https://www.researchgate.net/publication/282777073_DFTB_Parameters_for_the_Periodic_Table_Part_2_Energies_and_Energy_Gradients_from_Hydrogen_to_Calcium
https://www.tandfonline.com/doi/pdf/10.1080/23746149.2019.1710252
Also check https://trace.tennessee.edu/cgi/viewcontent.cgi?article=8081&context=utk_graddiss
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7116320/
Chinaza Godswill Awuchi
Thank you very much for your suggestion!
I want to use molecular dynamics to simulate a large system of mica. If I use the QUASINANO2015 parameter set, I need the AMS package. Can this package be connected to cp2k? Or can he run molecular dynamics himself?
Article Density-functional tight-binding: basic concepts and applica...
Look at the above paper.
Hi, I'm not sure if it is still relevant, but GFN-xTB has been parametrized for most elements. For condensed systems, you may want to reparametrize the repulsive part: https://www.scm.com/doc/params/examples/dftb_zno/dftb_zno.html
Kind regards,
Fedor
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